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NCID-ZINC01588624

 MMsINC code: MMs02244100
Type: Neutral
Formula: C22H30N2O4
SMILES:   Oc1cc(ccc1O)C(O)CNC(CCCCC(=O)Nc1ccc(cc1)C)C
InChI:   InChI=1/C22H30N2O4/c1-15-7-10-18(11-8-15)24-22(28)6-4-3-5-16(2)23-14-21(27)17-9-12-19(25)20(26)13-17/h7-13,16,21,23,25-27H,3-6,14H2,1-2H3,(H,24,28)/t16-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.492 g/mol  logS: -3.48373  SlogP: 3.71232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197729  Sterimol/B1: 3.20688  Sterimol/B2: 3.33711  Sterimol/B3: 4.33853
  Sterimol/B4: 6.1263  Sterimol/L: 23.335 
 
 Surface and Volume Properties
  Accessible surface: 740.59  Positive charged surface: 496.554  Negative charged surface: 244.036  Volume: 390.5
  Hydrophobic surface: 533.447  Hydrophilic surface: 207.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02244101
NCID-ZINC01588624